#------------------------------------------------------------------------------
#$Date: 2019-04-05 13:00:31 +0300 (Fri, 05 Apr 2019) $
#$Revision: 214503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100647.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100647
loop_
_publ_author_name
'Cametti, Massimo'
'Nissinen, Maija'
'Dalla Cort, Antonella'
'Mandolini, Luigi'
'Rissanen, Kari'
_publ_section_title
;
 Recognition of Alkali Metal Halide Contact Ion Pairs by Uranyl--Salophen
 Receptors Bearing Aromatic Sidearms. The Role of Cation--π Interactions
;
_journal_coden_ASTM              JACSAT
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3831
_journal_page_last               3837
_journal_paper_doi               10.1021/ja042807n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
;
'C34 H26 N2 O6 U, Rb1+ , Cl1- ,(C2H3N)2 , (H2 O1)0.25'
;
_chemical_formula_sum            'C38 H32.5 Cl N4 O6.25 Rb U'
_chemical_formula_weight         1003.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.790(2)
_cell_angle_beta                 96.735(2)
_cell_angle_gamma                108.296(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8754(4)
_cell_length_b                   12.2205(5)
_cell_length_c                   14.6154(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1863.44(13)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.789
_cod_depositor_comments
;
 Added full bibliography and corrected the author names.
 
 Antanas Vaitkus,
 2019-04-05
;
_cod_database_code               4100647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb -0.17957(9) 0.33623(8) 0.49945(8) 0.0338(2) Uani 1 1 d . . .
U1 U 0.07065(3) 0.29094(3) 0.33754(3) 0.02273(14) Uani 1 1 d . . .
C1 C -0.0625(8) 0.1150(8) 0.0919(7) 0.025(2) Uani 1 1 d . . .
C2 C 0.0351(9) 0.2099(9) 0.0871(8) 0.029(2) Uani 1 1 d . . .
C3 C 0.0383(9) 0.2380(10) -0.0004(7) 0.031(2) Uani 1 1 d . . .
H3 H 0.1051 0.3037 -0.0031 0.037 Uiso 1 1 calc R . .
C4 C -0.0591(11) 0.1666(11) -0.0814(8) 0.042(3) Uani 1 1 d . . .
H4 H -0.0596 0.1846 -0.1402 0.050 Uiso 1 1 calc R . .
C5 C -0.1568(10) 0.0687(11) -0.0785(8) 0.041(3) Uani 1 1 d . . .
H5 H -0.2213 0.0188 -0.1357 0.049 Uiso 1 1 calc R . .
C6 C -0.1594(10) 0.0446(10) 0.0079(8) 0.035(2) Uani 1 1 d . . .
H6 H -0.2273 -0.0201 0.0104 0.042 Uiso 1 1 calc R . .
C8 C -0.1104(9) -0.0120(8) 0.1838(7) 0.028(2) Uani 1 1 d . . .
H8 H -0.1415 -0.0784 0.1216 0.033 Uiso 1 1 calc R . .
C9 C -0.1246(8) -0.0429(9) 0.2703(7) 0.027(2) Uani 1 1 d . . .
C10 C -0.1189(8) 0.0464(8) 0.3579(7) 0.025(2) Uani 1 1 d . . .
C11 C -0.1414(8) 0.0078(8) 0.4407(7) 0.026(2) Uani 1 1 d . . .
C12 C -0.1657(8) -0.1145(9) 0.4314(8) 0.030(2) Uani 1 1 d . . .
H12 H -0.1766 -0.1387 0.4866 0.036 Uiso 1 1 calc R . .
C13 C -0.1738(9) -0.2014(8) 0.3406(8) 0.032(2) Uani 1 1 d . . .
H13 H -0.1909 -0.2852 0.3339 0.038 Uiso 1 1 calc R . .
C14 C -0.1574(9) -0.1668(8) 0.2611(8) 0.030(2) Uani 1 1 d . . .
H14 H -0.1684 -0.2278 0.1986 0.036 Uiso 1 1 calc R . .
C16 C -0.1644(10) 0.0693(9) 0.6069(7) 0.031(2) Uani 1 1 d . . .
H16A H -0.0986 0.0469 0.6349 0.037 Uiso 1 1 calc R . .
H16B H -0.2423 -0.0024 0.5870 0.037 Uiso 1 1 calc R . .
C17 C -0.1734(9) 0.1802(9) 0.6831(7) 0.031(2) Uani 1 1 d . . .
C18 C -0.2681(9) 0.1663(10) 0.7304(8) 0.034(2) Uani 1 1 d . . .
H18 H -0.3304 0.0872 0.7124 0.041 Uiso 1 1 calc R . .
C19 C -0.2729(11) 0.2660(11) 0.8034(9) 0.048(3) Uani 1 1 d . . .
H19 H -0.3355 0.2540 0.8384 0.057 Uiso 1 1 calc R . .
C20 C -0.1890(12) 0.3818(11) 0.8263(10) 0.050(3) Uani 1 1 d . . .
H20 H -0.1949 0.4505 0.8752 0.060 Uiso 1 1 calc R . .
C21 C -0.0950(11) 0.3988(10) 0.7776(9) 0.042(3) Uani 1 1 d . . .
H21 H -0.0371 0.4796 0.7923 0.051 Uiso 1 1 calc R . .
C22 C -0.0857(10) 0.2991(10) 0.7084(8) 0.039(3) Uani 1 1 d . . .
H22 H -0.0191 0.3107 0.6774 0.046 Uiso 1 1 calc R . .
C24 C 0.2431(9) 0.3156(8) 0.1659(7) 0.030(2) Uani 1 1 d . . .
H24 H 0.2575 0.2870 0.1019 0.036 Uiso 1 1 calc R . .
C25 C 0.3478(9) 0.3955(9) 0.2454(7) 0.031(2) Uani 1 1 d . . .
C26 C 0.3382(9) 0.4727(9) 0.3359(7) 0.028(2) Uani 1 1 d . . .
C27 C 0.4470(10) 0.5586(9) 0.4050(8) 0.033(2) Uani 1 1 d . . .
C28 C 0.5591(9) 0.5611(10) 0.3883(9) 0.037(2) Uani 1 1 d . . .
H28 H 0.6313 0.6174 0.4370 0.045 Uiso 1 1 calc R . .
C29 C 0.5671(10) 0.4808(11) 0.2996(9) 0.043(3) Uani 1 1 d . . .
H29 H 0.6446 0.4804 0.2895 0.052 Uiso 1 1 calc R . .
C30 C 0.4661(9) 0.4046(9) 0.2290(8) 0.034(2) Uani 1 1 d . . .
H30 H 0.4732 0.3559 0.1670 0.041 Uiso 1 1 calc R . .
C32 C 0.5375(9) 0.7380(10) 0.5556(9) 0.040(3) Uani 1 1 d . . .
H32A H 0.5949 0.7756 0.5199 0.049 Uiso 1 1 calc R . .
H32B H 0.5796 0.7051 0.5969 0.049 Uiso 1 1 calc R . .
C33 C 0.4965(9) 0.8313(9) 0.6181(9) 0.038(3) Uani 1 1 d . . .
C34 C 0.4513(13) 0.9017(11) 0.5765(13) 0.070(5) Uani 1 1 d . . .
H34 H 0.4466 0.8893 0.5086 0.083 Uiso 1 1 calc R . .
C35 C 0.4133(16) 0.9890(18) 0.634(2) 0.127(11) Uani 1 1 d . . .
H35 H 0.3841 1.0379 0.6049 0.152 Uiso 1 1 calc R . .
C36 C 0.417(2) 1.006(2) 0.728(3) 0.148(17) Uani 1 1 d . . .
H36 H 0.3897 1.0670 0.7648 0.178 Uiso 1 1 calc R . .
C37 C 0.457(2) 0.941(2) 0.772(2) 0.121(11) Uani 1 1 d . . .
H37 H 0.4584 0.9531 0.8398 0.145 Uiso 1 1 calc R . .
C38 C 0.4988(17) 0.8510(13) 0.7125(13) 0.083(5) Uani 1 1 d . . .
H38 H 0.5293 0.8037 0.7422 0.099 Uiso 1 1 calc R . .
Cl1 Cl 0.1200(2) 0.4084(2) 0.53901(17) 0.0307(5) Uani 1 1 d . . .
N7 N -0.0590(7) 0.0984(7) 0.1831(6) 0.0254(17) Uani 1 1 d . . .
N23 N 0.1315(7) 0.2789(7) 0.1729(6) 0.0285(18) Uani 1 1 d . . .
O1 O 0.1671(6) 0.2084(6) 0.3550(5) 0.0298(15) Uani 1 1 d . . .
O2 O -0.0272(6) 0.3701(6) 0.3153(5) 0.0321(15) Uani 1 1 d . . .
O15 O -0.1386(6) 0.1007(6) 0.5239(5) 0.0306(15) Uani 1 1 d . . .
O10 O -0.0881(6) 0.1630(6) 0.3713(5) 0.0275(14) Uani 1 1 d . . .
O26 O 0.2325(5) 0.4660(6) 0.3560(5) 0.0250(14) Uani 1 1 d . . .
O31 O 0.4297(6) 0.6398(6) 0.4859(5) 0.0339(16) Uani 1 1 d . . .
N100 N 0.4180(15) 0.2246(13) -0.0306(11) 0.088(4) Uani 1 1 d . . .
N103 N -0.2512(12) 0.5114(13) 1.0678(10) 0.071(3) Uani 1 1 d . . .
C101 C 0.4415(13) 0.2895(14) -0.0740(10) 0.058(3) Uani 1 1 d . . .
C102 C 0.4700(13) 0.3681(13) -0.1280(12) 0.064(4) Uani 1 1 d . . .
H10A H 0.4583 0.3185 -0.1976 0.097 Uiso 1 1 calc R . .
H10B H 0.5552 0.4252 -0.1014 0.097 Uiso 1 1 calc R . .
H10C H 0.4164 0.4154 -0.1225 0.097 Uiso 1 1 calc R . .
C104 C -0.2449(12) 0.4332(14) 1.0899(11) 0.057(3) Uani 1 1 d . . .
C105 C -0.2380(18) 0.3291(18) 1.1165(17) 0.098(6) Uani 1 1 d . . .
H10D H -0.3205 0.2730 1.1105 0.147 Uiso 1 1 calc R . .
H10E H -0.1906 0.3600 1.1848 0.147 Uiso 1 1 calc R . .
H10F H -0.1981 0.2846 1.0720 0.147 Uiso 1 1 calc R . .
O106 O 0.405(6) 1.204(6) 0.660(5) 0.14(2) Uiso 0.25 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O10 2.944(6) . ?
Rb1 O26 2.974(6) 2_566 ?
Rb1 O31 3.101(7) 2_566 ?
Rb1 O15 3.181(7) . ?
Rb1 Cl1 3.215(3) 2_566 ?
Rb1 Cl1 3.318(3) . ?
Rb1 C22 3.338(11) . ?
Rb1 C34 3.376(13) 2_566 ?
Rb1 O2 3.470(7) . ?
Rb1 C33 3.578(10) 2_566 ?
Rb1 O2 3.634(7) 2_566 ?
Rb1 C17 3.743(10) . ?
U1 O2 1.789(6) . ?
U1 O1 1.791(6) . ?
U1 O10 2.254(6) . ?
U1 O26 2.299(6) . ?
U1 N23 2.567(8) . ?
U1 N7 2.582(8) . ?
U1 Cl1 2.749(2) . ?
U1 Rb1 4.1294(10) 2_566 ?
C1 C2 1.384(13) . ?
C1 C6 1.405(14) . ?
C1 N7 1.405(12) . ?
C2 N23 1.416(13) . ?
C2 C3 1.425(14) . ?
C3 C4 1.384(16) . ?
C4 C5 1.396(16) . ?
C5 C6 1.382(15) . ?
C8 N7 1.299(12) . ?
C8 C9 1.440(14) . ?
C9 C10 1.383(13) . ?
C9 C14 1.398(13) . ?
C10 O10 1.299(11) . ?
C10 C11 1.450(13) . ?
C11 O15 1.376(12) . ?
C11 C12 1.390(13) . ?
C12 C13 1.394(15) . ?
C13 C14 1.368(14) . ?
C16 O15 1.418(11) . ?
C16 C17 1.511(14) . ?
C17 C18 1.381(14) . ?
C17 C22 1.401(14) . ?
C18 C19 1.375(16) . ?
C19 C20 1.361(17) . ?
C20 C21 1.388(16) . ?
C21 C22 1.370(16) . ?
C24 N23 1.286(13) . ?
C24 C25 1.434(14) . ?
C25 C26 1.412(14) . ?
C25 C30 1.428(14) . ?
C26 O26 1.306(11) . ?
C26 C27 1.410(14) . ?
C27 C28 1.373(14) . ?
C27 O31 1.376(12) . ?
C28 C29 1.401(16) . ?
C29 C30 1.339(16) . ?
C32 O31 1.449(12) . ?
C32 C33 1.479(15) . ?
C33 C38 1.32(2) . ?
C33 C34 1.389(19) . ?
C33 Rb1 3.578(10) 2_566 ?
C34 C35 1.37(3) . ?
C34 Rb1 3.376(13) 2_566 ?
C35 C36 1.32(4) . ?
C36 C37 1.33(4) . ?
C37 C38 1.44(3) . ?
Cl1 Rb1 3.215(3) 2_566 ?
O2 Rb1 3.634(7) 2_566 ?
O26 Rb1 2.974(6) 2_566 ?
O31 Rb1 3.101(7) 2_566 ?
N100 C101 1.149(19) . ?
N103 C104 1.120(18) . ?
C101 C102 1.41(2) . ?
C104 C105 1.46(2) . ?
